AG001PC1

157283-68-6 | 5-HEPTENOIC ACID, 7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3R)-3-HYDROXY-4-[3-(TRIFLUOROMETHYL)PHENOXY]-1-BUTEN-1-YL]CYCLOPENTYL]-, 1-METHYLETHYL ESTER, (5Z)-

AG001PC1

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CAS Number	157283-68-6
Catalog Number	AG001PC1(AGN-PC-0Q79E3)
Chemical Name	5-HEPTENOIC ACID, 7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3R)-3-HYDROXY-4-[3-(TRIFLUOROMETHYL)PHENOXY]-1-BUTEN-1-YL]CYCLOPENTYL]-, 1-METHYLETHYL ESTER, (5Z)-
IUPAC Name	propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
InChI	InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
InChI Key	MKPLKVHSHYCHOC-AHTXBMBWSA-N
MDL Number	MFCD03411995
Molecular Formula	C26H35F3O6
Molecular Weight	500.5477
SMILES	O[C@H]1[C@@H]([C@H]([C@H](C1)O)CC=C/CCCC(=O)OC(C)C)C=C[C@H](COC1=CC(=CC=C1)C(F)(F)F)O
UNII	WJ68R08KX9
Synonyms	(((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester, AL 6221, AL-6221, AL6221, Travatan, Travatan Z, travoprost, Z, Travatan, Travoprost, Travatan, Travatan Z, 157283-68-6, AL-6221, AL6221, UNII-WJ68R08KX9, C26H35F3O6, WJ68R08KX9, (((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester, CHEBI:746859, Travatanz, Izba, (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-Dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester, (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-4-((alpha,alpha,alpha-trifluoro-m-isopropyl-tolyl)oxy)-1-butenyl)cyclopentyl)-5-heptenoate, 5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-, propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate, Travoprost [USAN], Travaprost, Travatan Alcon, Travatan (TN), 5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (5Z)-, propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate, propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate, Fluprostenol isopropyl ester, travoprostum, Travoprost (JAN/USAN/INN), (+)-Fluprostenol isopropyl ester, Travoprost [USAN:USP:INN:BAN], TV-BK (Travoprost), AC1NQZOS, SCHEMBL93818, GTPL7102, CHEMBL1200799, MKPLKVHSHYCHOC-AHTXBMBWSA-N, EX-A1772, HY-B0584, ZINC4474682, AKOS024458039, AC-6103, AM84515, CS-2773, DB00287, RP17770, 5-Heptenoic acid,7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-,1-methylethyl ester,(5Z), AN-10392, isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate, M978, SC-50922, AB2000145, LS-173521, Z6131, D01964, 283T686, SR-01000942266, SR-01000946860, J-502633, SR-01000942266-1, SR-01000946860-1, Fluprostenol isopropyl ester, >=98%, ethanol solution, (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic acid 1-methyethyl ester, (Z)-isopropyl 7-((1R,2R)-3,5-dihydroxy-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate, (Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl) phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate, 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-, Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R,E)-3-hydroxy-4-(3-(trifluoromethyl)-phenoxy)-but-1-enyl)-cyclopentyl)-hept-5-enoate, isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate, isopropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate, Z, Travatan, Travatan Z (TN), Travatan, Travoprost, D09CZA, C26-H35-F3-O6, ACN-040046, AL 6221, CID5282226, CS-O-11164, C438103, D000069557, (+)-16-[3-(trifluoromethyl)phenoxy]-17,18,19,20-tetranorprostaglandin F2alpha isopropyl ester, (Z)-isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoate, 208111-98-2,

Complexity	693
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	2
Exact Mass	500.239g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	500.555g/mol
Monoisotopic Mass	500.239g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	96.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number